#------------------------------------------------------------------------------
#$Date: 2019-11-10 20:03:46 +0200 (Sun, 10 Nov 2019) $
#$Revision: 226123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/61/4516117.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4516117
loop_
_publ_author_name
'Roy, Manasi'
'Adhikary, Amit'
'Mondal, Amit Kumar'
'Mondal, Raju'
_publ_section_title
;
 Multifunctional Properties of a 1D Helical Co(II) Coordination Polymer:
 Toward Single-Ion Magnetic Behavior and Efficient Dye Degradation.
;
_journal_issue                   11
_journal_name_full               'ACS omega'
_journal_page_first              15315
_journal_page_last               15324
_journal_paper_doi               10.1021/acsomega.8b02212
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C22 H18 Co N4 O10'
_chemical_formula_weight         557.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4271(15)
_cell_length_b                   11.953(3)
_cell_length_c                   24.759(4)
_cell_measurement_reflns_used    4830
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      33.48
_cell_measurement_theta_min      3.30
_cell_volume                     2198.0(8)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      106(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CMOS APEX-3 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            32739
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.655
_diffrn_reflns_theta_min         3.199
_exptl_absorpt_coefficient_mu    0.851
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       Block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.966
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         4217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1639
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1089P)²+5.2429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.2520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2135
_reflns_number_total             4217
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao8b02212_si_003.cif
_cod_data_source_block           mo_RM221117A_0m_a_a
_cod_database_code               4516117
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co01 Co 0.500000 0.500000 0.500000 0.0193(2) Uani 1 2 d S . P
O4 O 0.5069(3) 0.6784(2) 0.50612(10) 0.0234(5) Uani 1 1 d . . .
O1 O 0.2207(4) 0.4972(2) 0.51068(11) 0.0263(6) Uani 1 1 d . . .
O5 O 0.4925(3) 0.8369(2) 0.45754(11) 0.0265(6) Uani 1 1 d . . .
O2 O 0.5302(4) 0.7867(2) 0.15356(11) 0.0314(6) Uani 1 1 d . . .
N2 N 0.4626(4) 0.5519(3) 0.41988(12) 0.0248(6) Uani 1 1 d . . .
O3 O 0.4604(5) 0.6658(3) 0.08723(12) 0.0437(8) Uani 1 1 d . . .
H3 H 0.482322 0.721758 0.067775 0.066 Uiso 1 1 calc R U .
N1 N 0.4337(5) 0.5072(2) 0.37066(12) 0.0237(6) Uani 1 1 d . . .
H1 H 0.425682 0.434962 0.364211 0.028 Uiso 1 1 calc R U .
C11 C 0.4903(5) 0.7328(3) 0.46204(15) 0.0226(7) Uani 1 1 d . . .
C7 C 0.4402(5) 0.6365(3) 0.23437(14) 0.0246(7) Uani 1 1 d . . .
H7 H 0.480241 0.709218 0.244057 0.029 Uiso 1 1 calc R U .
C10 C 0.4624(5) 0.6627(3) 0.41269(15) 0.0249(7) Uani 1 1 d . . .
C8 C 0.4186(5) 0.5884(3) 0.33206(14) 0.0246(7) Uani 1 1 d . . .
C2 C 0.4273(5) 0.6067(3) 0.18004(14) 0.0241(7) Uani 1 1 d . . .
C3 C 0.3682(5) 0.5010(3) 0.16519(15) 0.0261(7) Uani 1 1 d . . .
H3A H 0.362676 0.480556 0.128144 0.031 Uiso 1 1 calc R U .
C6 C 0.3942(5) 0.5593(3) 0.27473(14) 0.0260(7) Uani 1 1 d . . .
C9 C 0.4372(5) 0.6904(3) 0.35821(14) 0.0251(7) Uani 1 1 d . . .
H9 H 0.433696 0.762959 0.342623 0.030 Uiso 1 1 calc R U .
C5 C 0.3282(5) 0.4538(3) 0.25913(15) 0.0281(8) Uani 1 1 d . . .
H5 H 0.290922 0.401813 0.285910 0.034 Uiso 1 1 calc R U .
C1 C 0.4773(5) 0.6939(3) 0.13899(15) 0.0243(7) Uani 1 1 d . . .
C4 C 0.3172(5) 0.4251(3) 0.20494(16) 0.0304(8) Uani 1 1 d . . .
H4 H 0.274489 0.353154 0.194914 0.036 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Co01 O1 180.0 5_666 .
O1 Co01 N2 90.41(12) 5_666 .
O1 Co01 N2 89.59(12) . .
O1 Co01 N2 89.59(12) 5_666 5_666
O1 Co01 N2 90.41(12) . 5_666
N2 Co01 N2 180.00(5) . 5_666
O1 Co01 O4 88.23(9) 5_666 .
O1 Co01 O4 91.77(9) . .
N2 Co01 O4 77.01(11) . .
N2 Co01 O4 102.99(11) 5_666 .
O1 Co01 O4 91.77(9) 5_666 5_666
O1 Co01 O4 88.23(9) . 5_666
N2 Co01 O4 102.99(11) . 5_666
N2 Co01 O4 77.01(11) 5_666 5_666
O4 Co01 O4 180.0 . 5_666
C11 O4 Co01 116.4(2) . .
C10 N2 N1 105.8(3) . .
C10 N2 Co01 114.8(2) . .
N1 N2 Co01 139.4(2) . .
C1 O3 H3 109.5 . .
N2 N1 C8 111.3(3) . .
N2 N1 H1 124.3 . .
C8 N1 H1 124.3 . .
O5 C11 O4 125.6(3) . .
O5 C11 C10 119.1(3) . .
O4 C11 C10 115.2(3) . .
C2 C7 C6 120.2(3) . .
C2 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
N2 C10 C9 111.2(3) . .
N2 C10 C11 116.5(3) . .
C9 C10 C11 132.3(3) . .
N1 C8 C9 106.8(3) . .
N1 C8 C6 121.1(3) . .
C9 C8 C6 132.1(3) . .
C3 C2 C7 120.6(3) . .
C3 C2 C1 122.1(3) . .
C7 C2 C1 117.3(3) . .
C2 C3 C4 119.5(3) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C7 C6 C5 118.6(3) . .
C7 C6 C8 120.1(3) . .
C5 C6 C8 121.3(3) . .
C8 C9 C10 104.8(3) . .
C8 C9 H9 127.6 . .
C10 C9 H9 127.6 . .
C4 C5 C6 120.5(4) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
O2 C1 O3 122.7(4) . .
O2 C1 C2 120.4(3) . .
O3 C1 C2 117.0(3) . .
C5 C4 C3 120.5(4) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co01 O1 2.091(3) 5_666
Co01 O1 2.091(3) .
Co01 N2 2.097(3) .
Co01 N2 2.097(3) 5_666
Co01 O4 2.139(3) .
Co01 O4 2.139(3) 5_666
O4 C11 1.276(4) .
O5 C11 1.249(4) .
O2 C1 1.231(4) .
N2 C10 1.336(5) .
N2 N1 1.348(4) .
O3 C1 1.331(5) .
O3 H3 0.8400 .
N1 C8 1.367(5) .
N1 H1 0.8800 .
C11 C10 1.496(5) .
C7 C2 1.395(5) .
C7 C6 1.402(5) .
C7 H7 0.9500 .
C10 C9 1.401(5) .
C8 C9 1.387(5) .
C8 C6 1.473(5) .
C2 C3 1.387(5) .
C2 C1 1.502(5) .
C3 C4 1.391(5) .
C3 H3A 0.9500 .
C6 C5 1.407(5) .
C9 H9 0.9500 .
C5 C4 1.387(5) .
C5 H5 0.9500 .
C4 H4 0.9500 .
